43518554
  -OEChem-04232414453D

 27 29  0     0  0  0  0  0  0999 V2000
    6.1698    0.6915   -0.4974 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5519   -2.0899   -0.5185 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5268   -0.8538    0.4363 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1928   -2.0417   -0.2594 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1393   -0.8399   -0.4256 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3650    2.1682    0.0145 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6842   -0.1570    0.3229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9146   -0.7579   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1518    0.0061   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1990    1.3958    0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7538    1.2320    0.5336 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8739   -0.4854    0.2135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9587    1.9760    0.4308 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -1.0905    0.9485 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1829    0.4834   -0.7413 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2219   -0.7266    0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5114    0.8473   -0.9610 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.2423   -0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -1.8627    0.4879 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1431    1.7857    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9078    3.0489    0.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6640   -1.8462    1.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4105    0.9559   -1.3419 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0060   -1.2063    1.3091 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7380    1.6006   -1.7113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4120    3.0395    0.5279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2339    1.7039   -0.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 12  1  0  0  0  0
  3 19  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  2  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 13  2  0  0  0  0
 11 13  1  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 21  1  0  0  0  0
 14 16  1  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
43518554

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
6
7
9
2
8
5
4
10

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
27
1 -0.18
10 0.1
11 -0.15
12 0.1
13 -0.15
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 0.18
19 0.4
2 0.24
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.4
27 0.4
3 -0.6
4 -0.41
5 -0.41
6 -0.9
7 0.1
8 0.29
9 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 3 cation
1 3 donor
1 4 acceptor
1 5 acceptor
1 6 cation
1 6 donor
5 2 4 5 8 9 rings
6 12 14 15 16 17 18 rings
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
6

> <PUBCHEM_CONFORMER_ID>
02980A5A00000001

> <PUBCHEM_MMFF94_ENERGY>
65.3364

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.845

> <PUBCHEM_SHAPE_FINGERPRINT>
10014705 185 18261109638837020557
10062212 137 18334290959501595459
10366900 7 17060051506581292344
10498660 4 18343304743173641024
10616163 171 18412545422417286134
10912923 1 18113893862704822618
11315181 36 18187083996769239796
12107183 9 17759234099264214274
12173636 292 18269549438815959341
12236239 1 18259984864511939074
12390115 104 17701271230856854785
12403814 3 17894631410057330229
12553582 1 18197769115035000399
13167823 11 18335137583740209258
13760787 19 18409166584804166290
14386348 63 16845576422055204710
14790565 3 17983302521659699377
15196674 1 18408885109932827122
15669948 3 18341324543979999483
16752209 62 18342162376425560427
17492 89 18408604729962832994
17834072 33 18408605873061319686
18186145 218 16805041800589528258
200 152 18260827137399893450
20279233 1 16702297932173592510
20300324 65 18412828005510753232
20645477 56 18341897351120703081
20645477 70 15719658889120654602
20871999 31 18341607127363870383
21065198 48 18333728001274939010
21267235 1 18337680805289688763
2297311 6 18131360734003133294
23402539 116 18412261744612352580
23402655 69 18334013874361308292
23557571 272 18131638893433889900
23559900 14 18058732390926362966
2838139 119 16880456088127579549
300161 21 18334008376682018940
3472631 163 18411142402604178093
34797466 226 17774452693455829404
3545911 37 18412267203368098948
4214541 1 18411418397539650564
441001 317 18413389847827095744
474 4 17530971315009132604
5104073 3 18334293150235578048
542803 24 18113339704570509376
559249 180 18337386033410929274
573450 72 18336536153692704234
633830 44 17458634376118989986
67856867 119 18263078967806234300
9709674 26 18411987944473784918

> <PUBCHEM_SHAPE_MULTIPOLES>
346.51
11.1
1.92
0.85
8.89
0.04
0.01
1.77
-1.57
-2.44
0
0.48
-0.02
-1.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
749.78

> <PUBCHEM_SHAPE_VOLUME>
190

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$